Wannier functions characterization of floating bonds in a-Si

被引：9

作者：

Fornari, M ^{[1
]}

Marzari, N

Peressi, M

Baldereschi, A

机构：

[1] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

[2] George Mason Univ, CSI, Fairfax, VA 22030 USA

[3] INFM, I-34014 Trieste, Italy

[4] Univ Trieste, Dipartimento Fis Teor, I-34014 Trieste, Italy

[5] Ecole Polytech Fed Lausanne, PHB Ecublens, Inst Appl Phys, CH-1015 Lausanne, Switzerland

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2001年 / 20卷 / 3-4期

关键词：

Wannier functions; floating bonds; amorphous silicon;

D O I：

10.1016/S0927-0256(00)00191-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a microscopic scale. Maximally localized Wannier functions (MLWF)are computed in order to characterize the bonding and the electronic properties of these defects. The five-fold coordination defects give rise to delocalized states extending over several nearest neighbors (NNs), and therefore to very polarizable bonds and anomalously high Born effective charges for the defective atoms. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：337 / 342

页数：6

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